logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04523235

 MMsINC code: MMs02389724
Type: Neutral
Formula: C7H14O6
SMILES:   O(C(C(O)C(O)CO)C(O)C=O)C
InChI:   InChI=1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5-,6-,7-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.04443  SlogP: -2.7247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161673  Sterimol/B1: 2.30912  Sterimol/B2: 3.42588  Sterimol/B3: 3.4882
  Sterimol/B4: 6.30924  Sterimol/L: 12.0303 
 
 Surface and Volume Properties
  Accessible surface: 377.22  Positive charged surface: 277.003  Negative charged surface: 100.217  Volume: 173
  Hydrophobic surface: 155.955  Hydrophilic surface: 221.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.